208924
  -OEChem-10051720453D

 41 42  0     1  0  0  0  0  0999 V2000
   -1.5585    1.2639   -1.9181 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    3.3106    0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    1.3033    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -0.7198   -1.3418 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5192   -0.1448   -0.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.6921    0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032   -0.6459   -0.4949 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5206   -0.1897    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -0.8643   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403   -1.6319    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -2.3285   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -2.4494   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    1.2404   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    1.9844    0.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2925    1.3206    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    0.6280   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -0.0014    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -0.0689   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.4865    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -1.0694    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -1.1429    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    0.3235    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    0.2927    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -0.8406   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -0.3867   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -2.0979    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -1.6408    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -2.8311   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -2.8431   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -2.0891   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -3.5003    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    1.7905   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    1.2640   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759    2.1124    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.3024    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    1.9147    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    3.2417   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    0.2873   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354   -0.4381    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -1.4646    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4319   -1.5798    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
DB05025

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGEIEGAXKLMUIZ-CYBMUJFWSA-N/SDF?record_type=3d

> <SMILES>
O[C@@H](CON=C(Cl)C1=C[N+]([O-])=CC=C1)CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/t13-/m1/s1

> <INCHI_KEY>
SGEIEGAXKLMUIZ-CYBMUJFWSA-N

> <FORMULA>
C14H20ClN3O3

> <MOLECULAR_WEIGHT>
313.78

> <EXACT_MASS>
313.119319228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9927497502935749

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98134012007559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[chloro({[(2R)-2-hydroxy-3-(piperidin-1-yl)propoxy]imino})methyl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.44170851700000013

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004873504325898

> <JCHEM_PKA_STRONGEST_BASIC>
9.136485889418392

> <JCHEM_POLAR_SURFACE_AREA>
72.0

> <JCHEM_REFRACTIVITY>
82.75570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$